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Compound Detail

CHEMBL5661901

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Cc1c(NC(=O)c2cc(C(N)=O)nc3ccccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5661901
Phase Preclinical
Structure Type MOL
InChI Key OHKDHHSQSZVIMW-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

478.4
MW (Da)
4.03
ALogP
6
HBA
2
HBD
126.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17F3N6O2
MW 478.43
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.77

Activity Summary

IC50 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 8.22 8.22 6.0 1
Solute carrier family 2, facilitated glucose transporter member 4
CHEMBL5874
 IC50 6.77 6.77 170.0 1
Solute carrier family 2, facilitated glucose transporter member 3
CHEMBL5215
 IC50 6.24 6.24 580.0 1
Solute carrier family 2, facilitated glucose transporter member 2
CHEMBL5873
 IC50 4.16 4.16 69000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
CL 3.5 mL.min-1.kg-1 Homo sapiens
CL 23.33 mL.min-1.kg-1 Mus musculus
CL 1.0 mL.min-1.kg-1 Canis lupus familiaris
CL 1.833 mL.min-1.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 6.0 nM 8.22 Inhibition of human GLUT1 expressed in human DLD-1 cells assessed as reduction i... 27552707
Solute carrier family 2, facilitated glucose transporter member 4 IC50 = 170.0 nM 6.77 Inhibition of human GLUT4 expressed in CHO cells assessed as reduction in glucos... 27552707
Solute carrier family 2, facilitated glucose transporter member 3 IC50 = 580.0 nM 6.24 Inhibition of human GLUT3 expressed in human GLUT1-/- DLD-1 cells assessed as re... 27552707
Solute carrier family 2, facilitated glucose transporter member 2 IC50 = 69000.0 nM 4.16 Inhibition of human GLUT2 expressed in CHO cells assessed as reduction in fructo... 27552707

Literature References

PubMed DOI Target Context # Activities
27552707 10.1002/cmdc.201600276 ADMET 12
27552707 10.1002/cmdc.201600276 Solute carrier family 2, facilitated glucose transporter member 1 1
27552707 10.1002/cmdc.201600276 Solute carrier family 2, facilitated glucose transporter member 2 1
27552707 10.1002/cmdc.201600276 Solute carrier family 2, facilitated glucose transporter member 3 1
27552707 10.1002/cmdc.201600276 Solute carrier family 2, facilitated glucose transporter member 4 1

Data from ChEMBL 36 via Core Engine